5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine

C27H30N4O — CID 155425893

IUPAC5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c([C@H]3CC4(CC4)CN3)c2)cc1-c1ccncc1
InChIInChI=1S/C27H30N4O/c28-26-23(18-3-9-29-10-4-18)14-21(16-30-26)20-1-2-22(19-5-11-32-12-6-19)24(13-20)25-15-27(7-8-27)17-31-25/h1-4,9-10,13-14,16,19,25,31H,5-8,11-12,15,17H2,(H2,28,30)/t25-/m1/s1
InChIKeyPORMKASBOIWHDS-RUZDIDTESA-N
MW426.56 g/mol
LogP5.10
Rot. Bonds4

About 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine

5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine (PubChem CID 155425893) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
PubChem CID155425893
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c([C@H]3CC4(CC4)CN3)c2)cc1-c1ccncc1
InChIInChI=1S/C27H30N4O/c28-26-23(18-3-9-29-10-4-18)14-21(16-30-26)20-1-2-22(19-5-11-32-12-6-19)24(13-20)25-15-27(7-8-27)17-31-25/h1-4,9-10,13-14,16,19,25,31H,5-8,11-12,15,17H2,(H2,28,30)/t25-/m1/s1
InChIKeyPORMKASBOIWHDS-RUZDIDTESA-N
XLogP5.10
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The IUPAC name of 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine (CID 155425893) is 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine.
What is the SMILES notation for 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The canonical SMILES for 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine is Nc1ncc(-c2ccc(C3CCOCC3)c([C@H]3CC4(CC4)CN3)c2)cc1-c1ccncc1.
What is the InChIKey of 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The InChIKey is PORMKASBOIWHDS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N4O/c28-26-23(18-3-9-29-10-4-18)14-21(16-30-26)20-1-2-22(19-5-11-32-12-6-19)24(13-20)25-15-27(7-8-27)17-31-25/h1-4,9-10,13-14,16,19,25,31H,5-8,11-12,15,17H2,(H2,28,30)/t25-/m1/s1.
What are the key properties of 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine has a molecular weight of 426.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6R)-5-azaspiro[2.4]heptan-6-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 155425893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).